MiMeDB: Showing metabocard for TG(18:0/18:1(9Z)/26:0) (MMDBc0033373)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:45:55 UTC

Update Date

2022-08-31 22:35:42 UTC

Metabolite ID

MMDBc0033373

Metabolite Identification

Common Name

TG(18:0/18:1(9Z)/26:0)

Description

TG(18:0/18:1(9Z)/26:0) is a monohexacosanic acid triglyceride. Triglycerides (TGs or TAGs) are also known as triacylglycerols or triacylglycerides, meaning that they are glycerides in which the glycerol is esterified with three fatty acid groups (i.e. fatty acid trimesters of glycerol). TGs may be divided into three general types with respect to their acyl substituents. They are simple or monoacid if they contain only one type of fatty acid, diacid if they contain two types of fatty acids and triacid if three different acyl groups. Chain lengths of the fatty acids in naturally occurring triglycerides can be of varying lengths and saturations but 16, 18 and 20 carbons are the most common. TG(18:0/18:1(9Z)/26:0), in particular, consists of one chain of stearic acid at the C-1 position, one chain of oleic acid at the C-2 position and one chain of hexacosanic acid at the C-3 position. TGs are the main constituent of vegetable oil and animal fats. They contain more than twice the energy (9 kcal/g) of carbohydrates and proteins. (www.cyberlipid.org, www.wikipedia.org)

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241223082D          

 71 70  0  0  1  0            999 V2000
   42.0374   16.8453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.3230   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6085   16.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8940   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8940   15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1796   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4651   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7506   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0362   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3217   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6072   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8927   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1783   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4638   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7493   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0349   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3204   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6059   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8914   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1770   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7480   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   16.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3243   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0387   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7532   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4677   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1822   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8966   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6111   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3256   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0400   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.7545   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4690   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.1835   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8979   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.6124   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3269   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.0413   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.7558   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4703   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.1848   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8992   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6137   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3282   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.0426   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0374   17.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   18.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   17.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   18.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   19.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   20.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   20.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   21.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   21.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   22.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   23.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3243   22.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3243   21.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   21.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   20.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   20.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   19.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   18.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   18.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   17.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  1 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END


  Mrv0541 02241223082D          

 71 70  0  0  1  0            999 V2000
   42.0374   16.8453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.3230   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6085   16.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8940   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8940   15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1796   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4651   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7506   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0362   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3217   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6072   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8927   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1783   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4638   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7493   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0349   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3204   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6059   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8914   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1770   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4625   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7480   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   16.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   15.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3243   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.0387   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.7532   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.4677   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.1822   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.8966   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.6111   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.3256   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.0400   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.7545   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4690   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.1835   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.8979   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.6124   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.3269   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.0413   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.7558   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.4703   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.1848   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.8992   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6137   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.3282   16.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.0426   16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0374   17.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   18.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   17.6703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.7519   18.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   19.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.4664   20.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   20.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   21.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   21.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   22.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   23.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3243   22.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3243   21.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   21.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.6098   20.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   20.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   19.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   18.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1809   18.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8953   17.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
  1 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033373

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h27,37,62H,4-26,28-36,38-61H2,1-3H3/b37-27-/t62-/m1/s1

> <INCHI_KEY>
OKYMBKPTYIWSSQ-XBHONLJASA-N

> <FORMULA>
C65H124O6

> <MOLECULAR_WEIGHT>
1001.6765

> <EXACT_MASS>
1000.9397917

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
138.1914714352327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl hexacosanoate

> <ALOGPS_LOGP>
10.68

> <JCHEM_LOGP>
24.78618733766666

> <ALOGPS_LOGS>
-7.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
306.82089999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
63

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl hexacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      78.470  31.445   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      77.136  30.675   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      75.803  31.445   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      74.469  30.675   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      74.469  29.135   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      73.135  31.445   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      71.802  30.675   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      70.468  31.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      69.134  30.675   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      67.801  31.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      66.467  30.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      65.133  31.445   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      63.799  30.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      62.466  31.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      61.132  30.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      59.798  31.445   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      58.465  30.675   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      57.131  31.445   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      55.797  30.675   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      54.464  31.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      53.130  30.675   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      51.796  31.445   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      79.804  30.675   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      81.137  31.445   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      82.471  30.675   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      82.471  29.135   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      83.805  31.445   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      85.138  30.675   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      86.472  31.445   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      87.806  30.675   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      89.139  31.445   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      90.473  30.675   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      91.807  31.445   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      93.140  30.675   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      94.474  31.445   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      95.808  30.675   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      97.141  31.445   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      98.475  30.675   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      99.809  31.445   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     101.143  30.675   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     102.476  31.445   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     103.810  30.675   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     105.144  31.445   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     106.477  30.675   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     107.811  31.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     109.145  30.675   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     110.478  31.445   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     111.812  30.675   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     113.146  31.445   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     114.479  30.675   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     115.813  31.445   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      78.470  32.985   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      79.804  33.755   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      81.137  32.985   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      79.804  35.295   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      81.137  36.065   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      81.137  37.605   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      82.471  38.375   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      82.471  39.915   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      83.805  40.685   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      83.805  42.225   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      85.138  42.995   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      86.472  42.225   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      86.472  40.685   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      85.138  39.915   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      85.138  38.375   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      83.805  37.605   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      83.805  36.065   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      82.471  35.295   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      82.471  33.755   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      83.805  32.985   0.000  0.00  0.00           C+0
CONECT    1    2   23   52                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    1   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52    1   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  140    0
END

Synonyms

Not Available

Molecular Formula

C₆₅H₁₂₄O₆

Average Mass

1001.6765

Monoisotopic Mass

1000.9397917

IUPAC Name

(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl hexacosanoate

Traditional Name

(2R)-2-[(9Z)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl hexacosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-38-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-26-23-20-17-14-11-8-5-2/h27,37,62H,4-26,28-36,38-61H2,1-3H3/b37-27-/t62-/m1/s1

InChI Key

OKYMBKPTYIWSSQ-XBHONLJASA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	1.1e-05 g/L	ALOGPS
logP	10.68	ALOGPS
logP	24.79	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	63	ChemAxon
Refractivity	306.82 m³·mol⁻¹	ChemAxon
Polarizability	138.19 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4068103902-a035ae5a2b01d568d327	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0059201423-ab6b884dc53a478cfdb7	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0v03-0049100365-672f5fb926054e1686e2	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00nb-0098000302-09f0cf5f451297c9b54c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00o1-0089000100-d7e6177d2fa4156fa046	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-2096000000-528bc04642b173ad6168	2019-02-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ejsing CS, Sampaio JL, Surendranath V, Duchoslav E, Ekroos K, Klemm RW, Simons K, Shevchenko A: Global analysis of the yeast lipidome by quantitative shotgun mass spectrometry. Proc Natl Acad Sci U S A. 2009 Feb 17;106(7):2136-41. doi: 10.1073/pnas.0811700106. Epub 2009 Jan 27. [PubMed:19174513 ]

Showing metabocard for TG(18:0/18:1(9Z)/26:0) (MMDBc0033373)

MOL for #<Metabolite:0x00007fecf52b0f68>

3D MOL for #<Metabolite:0x00007fecf52b0f68>

3D SDF for #<Metabolite:0x00007fecf52b0f68>

3D-SDF for #<Metabolite:0x00007fecf52b0f68>

PDB for #<Metabolite:0x00007fecf52b0f68>

3D PDB for #<Metabolite:0x00007fecf52b0f68>

SMILES for #<Metabolite:0x00007fecf52b0f68>

INCHI for #<Metabolite:0x00007fecf52b0f68>

Structure for #<Metabolite:0x00007fecf52b0f68>

3D Structure for #<Metabolite:0x00007fecf52b0f68>